N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide

C34H42F3N3O2 — CID 91094158

About N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide

N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide (PubChem CID 91094158) has the molecular formula C34H42F3N3O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide
• PubChem CID: 91094158
• Molecular Formula: C34H42F3N3O2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.32
• IUPAC Name: N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide
• SMILES: C=CCCNC(=O)c1ccc(C(C(C)C)N2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C34H42F3N3O2/c1-7-8-20-38-30(41)24-14-12-23(13-15-24)29(22(2)3)40-31(42)28(25-10-9-11-27(21-25)34(35,36)37)39-33(40)18-16-26(17-19-33)32(4,5)6/h7,9-15,21-22,26,29H,1,8,16-20H2,2-6H3,(H,38,41)
• InChIKey: DNOGWPXWFGAVRE-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide (CID 91094158) is N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide is C=CCCNC(=O)c1ccc(C(C(C)C)N2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide?

The InChIKey is DNOGWPXWFGAVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O2/c1-7-8-20-38-30(41)24-14-12-23(13-15-24)29(22(2)3)40-31(42)28(25-10-9-11-27(21-25)34(35,36)37)39-33(40)18-16-26(17-19-33)32(4,5)6/h7,9-15,21-22,26,29H,1,8,16-20H2,2-6H3,(H,38,41).

What are the key properties of N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide?

N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-enyl-4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 91094158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).